The objectives of the present research are to explore possibilities to develop theoretical methods and model systems for the investigations of elementary reactions and dynamics of proton transfer processes in PEMFCs. The emphasis is how the hydrophilic functional groups of Nafion? facilitates or mediates transportation of an excess proton at low hydration levels. Based on the newly developed methods and the previous results, attentions will be focused on the potential precursors and transition states, as well as the dynamic equilibriums at a hydrophilic functional group, in the hydrogen and direct methanol PEMFCs in acidic conditions. The main objectives of the present research work could be summarized as follows:
- To explore possibilities to develop theoretical methods and model systems for the investigations of proton transfer elementary reactions in PEMFCs, by including more solvent effects using conductor-like screening model (COSMO) and taking into account more extended H-bond networks in the model systems.
- To apply the newly developed theoretical methods and model systems in the study of mechanisms, elementary reactions and dynamics at a hydrophilic functional group of Nafion?, both in the gas phase and aqueous solutions.
- To investigate potential precursors and transition states, as well as the dynamic equilibriums and solvent effects on the proton transfer reactions in direct methanol PEMFCs, using the improved theoretical methods and the methods proposed in the previous works.
- To develop appropriate theoretical methods which could directly link the theoretical results with available spectroscopic data etc.
The theoretical results are expected provide deeper understanding in the elementary reactions and dynamics of proton transfer processes in Nafion?, and lead to possibilities for the improvement of the efficiency of PEMFCs. At least two international publications and two Ph.D. thesis titles are expected from this work.
